3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide

C13H20N2O2S2 — CID 79955506

IUPAC3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide
SMILESCC1(C)CSCC(Nc2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C13H20N2O2S2/c1-13(2)7-11(8-18-9-13)15-10-4-3-5-12(6-10)19(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17)
InChIKeyPFJSXEHNMGZZHN-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.28
Rot. Bonds3

About 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide

3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide (PubChem CID 79955506) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide
PubChem CID79955506
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide
SMILESCC1(C)CSCC(Nc2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C13H20N2O2S2/c1-13(2)7-11(8-18-9-13)15-10-4-3-5-12(6-10)19(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17)
InChIKeyPFJSXEHNMGZZHN-UHFFFAOYSA-N
XLogP2.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide?
The IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide (CID 79955506) is 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide is CC1(C)CSCC(Nc2cccc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide?
The InChIKey is PFJSXEHNMGZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-13(2)7-11(8-18-9-13)15-10-4-3-5-12(6-10)19(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17).
What are the key properties of 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide?
3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 79955506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).